1-[4-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}amino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 504018
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNc1nc(C)nc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C19H31N5O2/c1-14-21-18-13-24(15(2)25)9-6-17(18)19(22-14)20-11-16-5-8-23(12-16)7-4-10-26-3/h16H,4-13H2,1-3H3,(H,20,21,22)
• InChIKey: JWNMKIGBBVRHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}amino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}amino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.147799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.446837
• LogD (pH = 7.4): -1.8664085
• Log P: 0.21528171
• 摩尔折射率: 104.9335 cm^3
• 极化性: 39.195503 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7