2-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 739282
• 分子式: C20H34N6
• 平均质量: 358.52416
• 单一同位素质量: 358.28449512
• SMILES: c1(nc(nc2c1CCNC2)C)NCC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CNc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C20H34N6/c1-15-23-19-14-21-8-3-18(19)20(24-15)22-13-16-4-11-26(12-5-16)17-6-9-25(2)10-7-17/h16-17,21H,3-14H2,1-2H3,(H,22,23,24)
• InChIKey: LUJFVVDUBVOHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.633986
• LogD (pH = 7.4): -2.6756253
• Log P: 0.94934416
• 摩尔折射率: 109.6096 cm^3
• 极化性: 41.379696 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.96
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4