N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-2-(methylamino)acetamide

• ChemBase编号: 502673
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)CNC)C2CC2)nc2c(c(n1)C)CCCC2
• Canonical SMILES: CNCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H29N5O/c1-12-14-5-3-4-6-16(14)23-19(21-12)24-10-15(13-7-8-13)17(11-24)22-18(25)9-20-2/h13,15,17,20H,3-11H2,1-2H3,(H,22,25)/t15-,17+/m1/s1
• InChIKey: NUPBGVOFPAXXIC-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-2-(methylamino)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-2-(methylamino)acetamide
• 别名: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)-3-pyrrolidinyl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.240005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4939739
• LogD (pH = 7.4): 0.104965135
• Log P: 1.5198063
• 摩尔折射率: 98.6051 cm^3
• 极化性: 37.619576 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.75
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5