4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 779518
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n1c(N2C[C@H](C3CC3)[C@H](C2)N)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H27N5/c1-21(2)17-19-15-6-4-3-5-12(15)16(20-17)22-9-13(11-7-8-11)14(18)10-22/h11,13-14H,3-10,18H2,1-2H3/t13-,14+/m1/s1
• InChIKey: OEJBBOXCLBWNAN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7602552
• LogD (pH = 7.4): 0.19454762
• Log P: 2.7636404
• 摩尔折射率: 91.1776 cm^3
• 极化性: 33.93599 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.06
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3